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IFLAB-ZINC02703383

 MMsINC code: MMs01996475
Type: Neutral
Formula: C16H14BrNO3
SMILES:   Brc1ccc(cc1)C(=O)NC(O)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H14BrNO3/c1-10-2-4-11(5-3-10)14(19)16(21)18-15(20)12-6-8-13(17)9-7-12/h2-9,16,21H,1H3,(H,18,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.196 g/mol  logS: -4.87276  SlogP: 2.68862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203251  Sterimol/B1: 2.73943  Sterimol/B2: 3.18675  Sterimol/B3: 3.65976
  Sterimol/B4: 3.98617  Sterimol/L: 18.9144 
 
 Surface and Volume Properties
  Accessible surface: 554.553  Positive charged surface: 252.064  Negative charged surface: 302.489  Volume: 289
  Hydrophobic surface: 446.948  Hydrophilic surface: 107.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.